(2R,3R)-1,2,3,4-tetrahydroxy-9,13,17,21-tetramethyldocosan-5-one

C26H52O5 — CID 175807272

IUPAC(2R,3R)-1,2,3,4-tetrahydroxy-9,13,17,21-tetramethyldocosan-5-one
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(=O)C(O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C26H52O5/c1-19(2)10-6-11-20(3)12-7-13-21(4)14-8-15-22(5)16-9-17-23(28)25(30)26(31)24(29)18-27/h19-22,24-27,29-31H,6-18H2,1-5H3/t20?,21?,22?,24-,25?,26-/m1/s1
InChIKeyBLSYRKMTJXGMIH-YEMQUZTISA-N
MW444.70 g/mol
LogP4.88
Rot. Bonds20

About (2R,3R)-1,2,3,4-tetrahydroxy-9,13,17,21-tetramethyldocosan-5-one

(2R,3R)-1,2,3,4-tetrahydroxy-9,13,17,21-tetramethyldocosan-5-one (PubChem CID 175807272) has the molecular formula C26H52O5 and a molecular weight of 444.70 g/mol. Its IUPAC name is (2R,3R)-1,2,3,4-tetrahydroxy-9,13,17,21-tetramethyldocosan-5-one.

Molecular Properties

Compound Name(2R,3R)-1,2,3,4-tetrahydroxy-9,13,17,21-tetramethyldocosan-5-one
PubChem CID175807272
Molecular FormulaC26H52O5
Molecular Weight444.70 g/mol
Exact Mass444.38
IUPAC Name(2R,3R)-1,2,3,4-tetrahydroxy-9,13,17,21-tetramethyldocosan-5-one
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(=O)C(O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C26H52O5/c1-19(2)10-6-11-20(3)12-7-13-21(4)14-8-15-22(5)16-9-17-23(28)25(30)26(31)24(29)18-27/h19-22,24-27,29-31H,6-18H2,1-5H3/t20?,21?,22?,24-,25?,26-/m1/s1
InChIKeyBLSYRKMTJXGMIH-YEMQUZTISA-N
XLogP4.88
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.70
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S,5R)-3,4,5,6-tetrahydroxy-1-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]hexan-2-one
CID 89051911
[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] (E)-5,9,13,17-tetramethyloctadec-4-enoate
CID 89051937
(2R,3S,4R)-1,2,3,4-tetrahydroxynonan-5-one
CID 141072155
1,3,4-trihydroxybutan-2-yl 5,9,13,17-tetramethyloctadecanoate
CID 175351730
[(2S,3R)-1,3,4-trihydroxybutan-2-yl] 5,9,13,17-tetramethyloctadecanoate
CID 87542609
[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3,7,11,15-tetramethylhexadec-2-enoate
CID 123691187
(6R,7S,8S,9R)-6,7,8,9,10-pentahydroxydecan-5-one
CID 139765419
(2S,3S,4S,5R)-6-[(E)-2,6,10,14-tetramethylpentadec-1-enoxy]hexane-1,2,3,4,5-pentol
CID 173483496
2,6-dimethylheptane;2,7-dimethyloctan-3-one
CID 161345057
(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxy-11,15,19-trimethyl-7-oxoicos-10-enoic acid
CID 154116695
(2R,3R,4S,5S)-1,2,3,4,5-pentahydroxydodecan-6-one
CID 163366048
1,2,3,4,5-pentahydroxytetracosan-6-one
CID 174434517

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1,2,3,4-tetrahydroxy-9,13,17,21-tetramethyldocosan-5-one?
The IUPAC name of (2R,3R)-1,2,3,4-tetrahydroxy-9,13,17,21-tetramethyldocosan-5-one (CID 175807272) is (2R,3R)-1,2,3,4-tetrahydroxy-9,13,17,21-tetramethyldocosan-5-one.
What is the SMILES notation for (2R,3R)-1,2,3,4-tetrahydroxy-9,13,17,21-tetramethyldocosan-5-one?
The canonical SMILES for (2R,3R)-1,2,3,4-tetrahydroxy-9,13,17,21-tetramethyldocosan-5-one is CC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(=O)C(O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R)-1,2,3,4-tetrahydroxy-9,13,17,21-tetramethyldocosan-5-one?
The InChIKey is BLSYRKMTJXGMIH-YEMQUZTISA-N. The full InChI is InChI=1S/C26H52O5/c1-19(2)10-6-11-20(3)12-7-13-21(4)14-8-15-22(5)16-9-17-23(28)25(30)26(31)24(29)18-27/h19-22,24-27,29-31H,6-18H2,1-5H3/t20?,21?,22?,24-,25?,26-/m1/s1.
What are the key properties of (2R,3R)-1,2,3,4-tetrahydroxy-9,13,17,21-tetramethyldocosan-5-one?
(2R,3R)-1,2,3,4-tetrahydroxy-9,13,17,21-tetramethyldocosan-5-one has a molecular weight of 444.70 g/mol, XLogP of 4.88, 20 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1,2,3,4-tetrahydroxy-9,13,17,21-tetramethyldocosan-5-one is sourced from PubChem (CID 175807272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).